2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile

C8H6F3N3O2 — CID 103368079

IUPAC2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(Cn1[nH]c(=O)ccc1=O)C(F)(F)F
InChIInChI=1S/C8H6F3N3O2/c9-8(10,11)5(3-12)4-14-7(16)2-1-6(15)13-14/h1-2,5H,4H2,(H,13,15)
InChIKeyKUORIMISTLWWLC-UHFFFAOYSA-N
MW233.15 g/mol
LogP0.24
Rot. Bonds2

About 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile

2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103368079) has the molecular formula C8H6F3N3O2 and a molecular weight of 233.15 g/mol. Its IUPAC name is 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103368079
Molecular FormulaC8H6F3N3O2
Molecular Weight233.15 g/mol
Exact Mass233.04
IUPAC Name2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(Cn1[nH]c(=O)ccc1=O)C(F)(F)F
InChIInChI=1S/C8H6F3N3O2/c9-8(10,11)5(3-12)4-14-7(16)2-1-6(15)13-14/h1-2,5H,4H2,(H,13,15)
InChIKeyKUORIMISTLWWLC-UHFFFAOYSA-N
XLogP0.24
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,6-Dihydro-3,6-dioxo-1(2H)-pyridazinepropanenitrile
CID 580599
2-(2,2,2-trifluoroethyl)-1H-pyridazine-3,6-dione
CID 138715541
2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-1H-pyridazine-3,6-dione
CID 103366512
2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile
CID 103368137
4-(3,6-dioxo-1H-pyridazin-2-yl)butanenitrile
CID 24699332
3-(3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanenitrile
CID 43367400

Frequently Asked Questions

What is the IUPAC name of 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile (CID 103368079) is 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile is N#CC(Cn1[nH]c(=O)ccc1=O)C(F)(F)F.
What is the InChIKey of 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is KUORIMISTLWWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3O2/c9-8(10,11)5(3-12)4-14-7(16)2-1-6(15)13-14/h1-2,5H,4H2,(H,13,15).
What are the key properties of 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile?
2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 233.15 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103368079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).